A1LWC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.39Å | 1.40Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.40Å | Aromatic |
| C3 | C4 | doub | 1.36Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.38Å | Aromatic |
| C5 | C6 | doub | 1.40Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | O1 | sing | 1.36Å | 1.35Å | |
| C2 | O2 | sing | 1.36Å | 1.36Å | |
| C4 | C7 | sing | 1.51Å | 1.49Å | |
| C7 | O3 | sing | 1.45Å | 1.45Å | |
| O3 | C8 | sing | 1.34Å | 1.35Å | |
| C5 | C8 | sing | 1.47Å | 1.47Å | |
| C8 | O4 | doub | 1.22Å | 1.20Å | |
| C1 | C9 | sing | 1.51Å | 1.52Å | |
| C9 | C10 | sing | 1.51Å | 1.50Å | |
| C10 | C11 | doub | 1.31Å | 1.33Å | |
| C11 | C12 | sing | 1.51Å | 1.50Å | |
| C12 | C13 | sing | 1.53Å | 1.51Å | |
| C13 | C14 | sing | 1.51Å | 1.49Å | |
| C11 | C15 | sing | 1.51Å | 1.50Å | |
| C3 | C16 | sing | 1.51Å | 1.51Å | |
| C14 | C17 | doub | 1.31Å | 1.33Å | |
| C17 | C18 | sing | 1.51Å | 1.50Å | |
| C17 | C19 | sing | 1.51Å | 1.50Å | |
| C18 | C20 | sing | 1.53Å | 1.52Å | |
| C20 | C21 | sing | 1.51Å | 1.52Å | |
| C21 | O5 | sing | 1.34Å | 1.25Å | |
| C21 | O6 | doub | 1.21Å | 1.26Å | |
| C13 | H10 | sing | 1.09Å | 1.10Å | |
| C13 | H11 | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H13 | sing | 1.09Å | 1.10Å | |
| C15 | H14 | sing | 1.09Å | 1.10Å | |
| C19 | H23 | sing | 1.09Å | 1.10Å | |
| C19 | H22 | sing | 1.09Å | 1.10Å | |
| C19 | H21 | sing | 1.09Å | 1.10Å | |
| C20 | H24 | sing | 1.09Å | 1.10Å | |
| C20 | H25 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.08Å | 1.08Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| C14 | H12 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H18 | sing | 1.09Å | 1.10Å | |
| C16 | H17 | sing | 1.09Å | 1.10Å | |
| C18 | H20 | sing | 1.09Å | 1.10Å | |
| C18 | H19 | sing | 1.09Å | 1.10Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C9 | H6 | sing | 1.09Å | 1.10Å | |
| C9 | H5 | sing | 1.09Å | 1.10Å | |
| O1 | H1 | sing | 0.97Å | 0.95Å | |
| O2 | H2 | sing | 0.97Å | 0.95Å | |
| O5 | H26 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 121.9° | 120.2° |
| C2 | C1 | C6 | 118.5° | 120.1° |
| C1 | C2 | O2 | 120.2° | 119.9° |
| C2 | C1 | C9 | 120.6° | 120.0° |
| C2 | C3 | C4 | 117.8° | 120.2° |
| C3 | C2 | O2 | 117.9° | 120.0° |
| C2 | C3 | C16 | 120.6° | 119.8° |
| C3 | C4 | C5 | 121.5° | 120.5° |
| C3 | C4 | C7 | 130.5° | 133.3° |
| C4 | C3 | C16 | 121.6° | 119.9° |
| C4 | C5 | C6 | 120.5° | 119.4° |
| C5 | C4 | C7 | 108.0° | 106.2° |
| C4 | C5 | C8 | 108.7° | 108.1° |
| C5 | C6 | C1 | 119.8° | 119.6° |
| C5 | C6 | O1 | 121.8° | 120.2° |
| C6 | C5 | C8 | 130.8° | 132.5° |
| C1 | C6 | O1 | 118.4° | 120.2° |
| C6 | C1 | C9 | 120.7° | 119.9° |
| C6 | O1 | H1 | 109.5° | 114.0° |
| C2 | O2 | H2 | 109.5° | 114.1° |
| C4 | C7 | O3 | 104.4° | 106.3° |
| C4 | C7 | H3 | 110.7° | 110.1° |
| C4 | C7 | H4 | 110.7° | 110.0° |
| C7 | O3 | C8 | 110.9° | 109.0° |
| O3 | C7 | H3 | 110.7° | 110.1° |
| O3 | C7 | H4 | 110.7° | 110.1° |
| O3 | C8 | C5 | 107.7° | 110.3° |
| O3 | C8 | O4 | 120.4° | 124.9° |
| C5 | C8 | O4 | 131.9° | 124.8° |
| C1 | C9 | C10 | 117.9° | 109.5° |
| C1 | C9 | H6 | 107.3° | 109.5° |
| C1 | C9 | H5 | 107.3° | 109.5° |
| C9 | C10 | C11 | 126.3° | 120.0° |
| C9 | C10 | H7 | 116.8° | 120.0° |
| C10 | C9 | H6 | 107.3° | 109.5° |
| C10 | C9 | H5 | 107.3° | 109.4° |
| C10 | C11 | C12 | 121.2° | 120.0° |
| C10 | C11 | C15 | 123.5° | 120.0° |
| C11 | C10 | H7 | 116.8° | 120.0° |
| C11 | C12 | C13 | 112.2° | 109.5° |
| C12 | C11 | C15 | 115.3° | 120.0° |
| C11 | C12 | H9 | 108.8° | 109.5° |
| C11 | C12 | H8 | 108.8° | 109.5° |
| C12 | C13 | C14 | 109.9° | 109.5° |
| C12 | C13 | H10 | 109.4° | 109.5° |
| C12 | C13 | H11 | 109.4° | 109.4° |
| C13 | C12 | H9 | 108.8° | 109.5° |
| C13 | C12 | H8 | 108.8° | 109.5° |
| C13 | C14 | C17 | 127.9° | 120.0° |
| C14 | C13 | H10 | 109.4° | 109.5° |
| C14 | C13 | H11 | 109.4° | 109.5° |
| C13 | C14 | H12 | 116.1° | 120.0° |
| C11 | C15 | H15 | 109.5° | 109.5° |
| C11 | C15 | H13 | 109.4° | 109.5° |
| C11 | C15 | H14 | 109.5° | 109.4° |
| C3 | C16 | H16 | 109.5° | 109.5° |
| C3 | C16 | H18 | 109.5° | 109.4° |
| C3 | C16 | H17 | 109.4° | 109.5° |
| C14 | C17 | C18 | 120.5° | 120.0° |
| C14 | C17 | C19 | 123.6° | 120.0° |
| C17 | C14 | H12 | 116.0° | 120.0° |
| C18 | C17 | C19 | 115.9° | 120.0° |
| C17 | C18 | C20 | 115.5° | 109.5° |
| C17 | C18 | H20 | 108.0° | 109.5° |
| C17 | C18 | H19 | 108.0° | 109.5° |
| C17 | C19 | H23 | 109.5° | 109.5° |
| C17 | C19 | H22 | 109.5° | 109.4° |
| C17 | C19 | H21 | 109.5° | 109.5° |
| C18 | C20 | C21 | 114.0° | 109.5° |
| C18 | C20 | H24 | 108.3° | 109.5° |
| C18 | C20 | H25 | 108.3° | 109.5° |
| C20 | C18 | H20 | 107.9° | 109.5° |
| C20 | C18 | H19 | 107.9° | 109.5° |
| C20 | C21 | O5 | 117.6° | 120.0° |
| C20 | C21 | O6 | 118.5° | 120.0° |
| C21 | C20 | H24 | 108.3° | 109.5° |
| C21 | C20 | H25 | 108.3° | 109.4° |
| O5 | C21 | O6 | 123.9° | 120.0° |
| C21 | O5 | H26 | 109.5° | 117.0° |
| H10 | C13 | H11 | 109.4° | 109.5° |
| H15 | C15 | H13 | 109.5° | 109.5° |
| H15 | C15 | H14 | 109.4° | 109.4° |
| H13 | C15 | H14 | 109.5° | 109.5° |
| H23 | C19 | H22 | 109.4° | 109.5° |
| H23 | C19 | H21 | 109.5° | 109.5° |
| H22 | C19 | H21 | 109.5° | 109.4° |
| H24 | C20 | H25 | 109.5° | 109.5° |
| H9 | C12 | H8 | 109.4° | 109.5° |
| H16 | C16 | H18 | 109.4° | 109.5° |
| H16 | C16 | H17 | 109.5° | 109.5° |
| H18 | C16 | H17 | 109.5° | 109.5° |
| H20 | C18 | H19 | 109.5° | 109.4° |
| H3 | C7 | H4 | 109.5° | 110.1° |
| H6 | C9 | H5 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | O2 | 178.5° | 180.0° |
| C1 | C2 | C3 | C4 | 0.5° | 0.0° |
| C2 | C1 | C6 | C5 | 1.4° | 0.0° |
| C2 | C1 | C6 | C9 | 175.9° | 179.8° |
| C2 | C1 | C6 | O1 | 179.2° | 180.0° |
| C2 | C1 | C9 | C10 | 88.8° | 90.0° |
| C1 | C2 | C3 | C16 | 179.4° | 180.0° |
| C2 | C1 | C9 | H6 | 32.4° | 150.0° |
| C2 | C1 | C9 | H5 | 150.0° | 30.0° |
| C1 | C2 | O2 | H2 | 180.0° | 90.0° |
| C2 | C3 | C4 | C16 | 179.9° | 180.0° |
| C2 | C3 | C4 | C5 | 0.6° | 0.0° |
| C3 | C2 | C1 | C6 | 1.5° | 0.0° |
| C2 | C3 | C4 | C7 | 179.7° | 179.9° |
| C3 | C2 | C1 | C9 | 177.4° | 179.7° |
| C2 | C3 | C16 | H16 | 89.9° | 90.0° |
| C2 | C3 | C16 | H18 | 150.1° | 150.0° |
| C2 | C3 | C16 | H17 | 30.1° | 30.0° |
| C3 | C2 | O2 | H2 | 1.5° | 90.0° |
| C3 | C4 | C5 | C7 | 179.3° | 179.9° |
| C3 | C4 | C5 | C6 | 0.7° | 0.0° |
| C4 | C3 | C2 | O2 | 179.0° | 180.0° |
| C3 | C4 | C7 | O3 | 176.7° | 180.0° |
| C3 | C4 | C5 | C8 | 179.9° | 180.0° |
| C4 | C3 | C16 | H16 | 89.9° | 90.0° |
| C4 | C3 | C16 | H18 | 30.1° | 30.0° |
| C4 | C3 | C16 | H17 | 150.1° | 149.9° |
| C3 | C4 | C7 | H3 | 57.5° | 60.7° |
| C3 | C4 | C7 | H4 | 64.1° | 60.8° |
| C4 | C5 | C6 | C8 | 179.3° | 180.0° |
| C4 | C5 | C6 | C1 | 0.4° | 0.0° |
| C4 | C5 | C6 | O1 | 179.7° | 180.0° |
| C5 | C4 | C7 | O3 | 2.5° | 0.1° |
| C4 | C5 | C8 | O3 | 3.8° | 0.1° |
| C4 | C5 | C8 | O4 | 176.5° | 180.0° |
| C5 | C4 | C3 | C16 | 179.5° | 180.0° |
| C5 | C4 | C7 | H3 | 121.7° | 119.2° |
| C5 | C4 | C7 | H4 | 116.7° | 119.3° |
| C5 | C6 | C1 | O1 | 179.4° | 180.0° |
| C6 | C5 | C4 | C7 | 180.0° | 179.9° |
| C6 | C5 | C8 | O3 | 176.9° | 179.9° |
| C6 | C5 | C8 | O4 | 2.8° | 0.0° |
| C5 | C6 | C1 | C9 | 177.3° | 179.7° |
| C5 | C6 | O1 | H1 | 180.0° | 90.0° |
| C6 | C1 | C2 | O2 | 180.0° | 180.0° |
| C1 | C6 | C5 | C8 | 178.9° | 180.0° |
| C6 | C1 | C9 | C10 | 95.4° | 90.3° |
| C6 | C1 | C9 | H6 | 143.4° | 29.8° |
| C6 | C1 | C9 | H5 | 25.8° | 149.8° |
| C1 | C6 | O1 | H1 | 0.6° | 90.0° |
| O1 | C6 | C5 | C8 | 0.5° | 0.0° |
| O1 | C6 | C1 | C9 | 3.3° | 0.2° |
| O2 | C2 | C1 | C9 | 4.2° | 0.2° |
| O2 | C2 | C3 | C16 | 0.9° | 0.0° |
| C4 | C7 | O3 | H3 | 119.2° | 119.3° |
| C4 | C7 | O3 | H4 | 119.2° | 119.2° |
| C4 | C7 | O3 | C8 | 5.0° | 0.0° |
| C7 | C4 | C5 | C8 | 0.6° | 0.1° |
| C7 | C4 | C3 | C16 | 0.4° | 0.1° |
| C4 | C7 | H3 | H4 | 122.3° | 121.5° |
| C7 | O3 | C8 | C5 | 5.5° | 0.0° |
| C7 | O3 | C8 | O4 | 174.8° | 179.9° |
| O3 | C7 | H3 | H4 | 122.3° | 121.6° |
| O3 | C8 | C5 | O4 | 179.7° | 179.9° |
| C8 | O3 | C7 | H3 | 124.2° | 119.2° |
| C8 | O3 | C7 | H4 | 114.2° | 119.2° |
| C1 | C9 | C10 | H6 | 121.2° | 120.0° |
| C1 | C9 | C10 | H5 | 121.2° | 120.0° |
| C1 | C9 | C10 | C11 | 124.3° | 125.8° |
| C1 | C9 | C10 | H7 | 55.6° | 54.2° |
| C1 | C9 | H6 | H5 | 116.2° | 120.0° |
| C9 | C10 | C11 | H7 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 172.1° | 174.4° |
| C9 | C10 | C11 | C15 | 8.3° | 5.7° |
| C10 | C9 | H6 | H5 | 116.2° | 120.0° |
| C10 | C11 | C12 | C15 | 179.6° | 180.0° |
| C10 | C11 | C12 | C13 | 2.7° | 95.0° |
| C10 | C11 | C15 | H15 | 180.0° | 61.6° |
| C10 | C11 | C15 | H13 | 60.0° | 178.4° |
| C10 | C11 | C15 | H14 | 60.0° | 58.4° |
| C10 | C11 | C12 | H9 | 117.7° | 25.0° |
| C10 | C11 | C12 | H8 | 123.2° | 145.0° |
| C11 | C10 | C9 | H6 | 3.1° | 5.8° |
| C11 | C10 | C9 | H5 | 114.4° | 114.2° |
| C11 | C12 | C13 | H9 | 120.4° | 120.0° |
| C11 | C12 | C13 | H8 | 120.4° | 120.0° |
| C11 | C12 | C13 | C14 | 179.7° | 180.0° |
| C11 | C12 | C13 | H10 | 59.7° | 60.0° |
| C11 | C12 | C13 | H11 | 60.2° | 60.1° |
| C12 | C11 | C15 | H15 | 0.4° | 118.4° |
| C12 | C11 | C15 | H13 | 119.6° | 1.7° |
| C12 | C11 | C15 | H14 | 120.4° | 121.6° |
| C12 | C11 | C10 | H7 | 7.9° | 5.7° |
| C11 | C12 | H9 | H8 | 118.7° | 120.0° |
| C12 | C13 | C14 | H10 | 120.1° | 120.0° |
| C12 | C13 | C14 | H11 | 120.1° | 119.9° |
| C13 | C12 | C11 | C15 | 177.6° | 85.0° |
| C12 | C13 | C14 | C17 | 115.5° | 126.3° |
| C12 | C13 | H10 | H11 | 119.8° | 120.0° |
| C13 | C12 | H9 | H8 | 118.7° | 120.0° |
| C12 | C13 | C14 | H12 | 64.5° | 53.7° |
| C13 | C14 | C17 | H12 | 180.0° | 180.0° |
| C13 | C14 | C17 | C18 | 162.9° | 173.8° |
| C13 | C14 | C17 | C19 | 17.4° | 6.2° |
| C14 | C13 | H10 | H11 | 119.8° | 120.0° |
| C14 | C13 | C12 | H9 | 59.9° | 60.0° |
| C14 | C13 | C12 | H8 | 59.3° | 60.0° |
| C11 | C15 | H15 | H13 | 120.0° | 120.0° |
| C11 | C15 | H15 | H14 | 120.0° | 119.9° |
| C11 | C15 | H13 | H14 | 120.0° | 120.0° |
| C15 | C11 | C10 | H7 | 171.7° | 174.3° |
| C15 | C11 | C12 | H9 | 62.0° | 155.0° |
| C15 | C11 | C12 | H8 | 57.2° | 35.0° |
| C3 | C16 | H16 | H18 | 120.0° | 119.9° |
| C3 | C16 | H16 | H17 | 120.0° | 120.0° |
| C3 | C16 | H18 | H17 | 120.0° | 120.0° |
| C14 | C17 | C18 | C19 | 179.7° | 179.9° |
| C14 | C17 | C18 | C20 | 117.0° | 95.0° |
| C17 | C14 | C13 | H10 | 124.4° | 6.3° |
| C17 | C14 | C13 | H11 | 4.5° | 113.7° |
| C14 | C17 | C19 | H23 | 180.0° | 84.8° |
| C14 | C17 | C19 | H22 | 60.0° | 35.3° |
| C14 | C17 | C19 | H21 | 60.0° | 155.2° |
| C14 | C17 | C18 | H20 | 122.1° | 145.0° |
| C14 | C17 | C18 | H19 | 3.9° | 25.0° |
| C17 | C18 | C20 | H20 | 120.9° | 120.0° |
| C17 | C18 | C20 | H19 | 120.9° | 120.0° |
| C17 | C18 | C20 | C21 | 177.7° | 180.0° |
| C18 | C17 | C19 | H23 | 0.3° | 95.2° |
| C18 | C17 | C19 | H22 | 119.7° | 144.8° |
| C18 | C17 | C19 | H21 | 120.3° | 24.9° |
| C17 | C18 | C20 | H24 | 57.0° | 60.0° |
| C17 | C18 | C20 | H25 | 61.6° | 60.0° |
| C18 | C17 | C14 | H12 | 17.2° | 6.3° |
| C17 | C18 | H20 | H19 | 117.3° | 120.0° |
| C19 | C17 | C18 | C20 | 62.7° | 85.0° |
| C17 | C19 | H23 | H22 | 120.0° | 120.0° |
| C17 | C19 | H23 | H21 | 120.0° | 120.0° |
| C17 | C19 | H22 | H21 | 120.0° | 120.0° |
| C19 | C17 | C14 | H12 | 162.6° | 173.8° |
| C19 | C17 | C18 | H20 | 58.1° | 35.1° |
| C19 | C17 | C18 | H19 | 176.4° | 155.0° |
| C18 | C20 | C21 | H24 | 120.7° | 120.0° |
| C18 | C20 | C21 | H25 | 120.7° | 120.0° |
| C18 | C20 | C21 | O5 | 88.4° | 180.0° |
| C18 | C20 | C21 | O6 | 90.8° | 0.0° |
| C18 | C20 | H24 | H25 | 117.9° | 120.0° |
| C20 | C18 | H20 | H19 | 117.2° | 120.0° |
| C20 | C21 | O5 | O6 | 179.1° | 180.0° |
| C21 | C20 | H24 | H25 | 117.9° | 120.0° |
| C21 | C20 | C18 | H20 | 61.4° | 60.0° |
| C21 | C20 | C18 | H19 | 56.8° | 60.0° |
| C20 | C21 | O5 | H26 | 179.1° | 180.0° |
| O5 | C21 | C20 | H24 | 32.3° | 60.0° |
| O5 | C21 | C20 | H25 | 151.0° | 60.0° |
| O6 | C21 | C20 | H24 | 148.5° | 120.0° |
| O6 | C21 | C20 | H25 | 29.9° | 120.0° |
| O6 | C21 | O5 | H26 | 0.0° | 0.1° |
| H10 | C13 | C12 | H9 | 179.9° | 60.0° |
| H10 | C13 | C12 | H8 | 60.8° | 180.0° |
| H10 | C13 | C14 | H12 | 55.6° | 173.7° |
| H11 | C13 | C12 | H9 | 60.2° | 180.0° |
| H11 | C13 | C12 | H8 | 179.3° | 60.0° |
| H11 | C13 | C14 | H12 | 175.4° | 66.3° |
| H15 | C15 | H13 | H14 | 120.0° | 120.0° |
| H23 | C19 | H22 | H21 | 120.0° | 120.0° |
| H24 | C20 | C18 | H20 | 177.9° | 180.0° |
| H24 | C20 | C18 | H19 | 63.9° | 60.0° |
| H25 | C20 | C18 | H20 | 59.3° | 60.0° |
| H25 | C20 | C18 | H19 | 177.5° | 180.0° |
| H7 | C10 | C9 | H6 | 176.8° | 174.2° |
| H7 | C10 | C9 | H5 | 65.6° | 65.8° |
| H16 | C16 | H18 | H17 | 120.0° | 120.1° |
